PubChemLite - Schembl5880970 (C25H27ClO5S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCC2(CC(=C(C(=O)O2)SC3=CC=C(C=C3)O)O)C4CCCC4)Cl

InChI

InChI=1S/C25H27ClO5S/c1-30-22-11-6-16(14-20(22)26)12-13-25(17-4-2-3-5-17)15-21(28)23(24(29)31-25)32-19-9-7-18(27)8-10-19/h6-11,14,17,27-28H,2-5,12-13,15H2,1H3

InChIKey

LLNLMCLZMZFDGA-UHFFFAOYSA-N

Compound name

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(4-hydroxyphenyl)sulfanyl-3H-pyran-6-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	475.13405	211.0
[M+Na]+	497.11599	217.5
[M-H]-	473.11949	221.7
[M+NH4]+	492.16059	221.5
[M+K]+	513.08993	211.8
[M+H-H2O]+	457.12403	204.2
[M+HCOO]-	519.12497	217.6
[M+CH3COO]-	533.14062	219.1
[M+Na-2H]-	495.10144	207.0
[M]+	474.12622	215.0
[M]-	474.12732	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.13405

211.0

[M+Na]+

497.11599

217.5

[M-H]-

473.11949

221.7

[M+NH4]+

492.16059

221.5

[M+K]+

513.08993

211.8

[M+H-H2O]+

457.12403

204.2

[M+HCOO]-

519.12497

217.6

[M+CH3COO]-

533.14062

219.1

[M+Na-2H]-

495.10144

207.0

[M]+

474.12622

215.0

[M]-

474.12732

215.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl5880970

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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